2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid

C9H14N2O3 — CID 84668190

IUPAC2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid
SMILESCC(C)OC(C)(C(=O)O)c1cn[nH]c1
InChIInChI=1S/C9H14N2O3/c1-6(2)14-9(3,8(12)13)7-4-10-11-5-7/h4-6H,1-3H3,(H,10,11)(H,12,13)
InChIKeyFIHGAKPSFNZDGN-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.13
Rot. Bonds4

About 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid

2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid (PubChem CID 84668190) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid
PubChem CID84668190
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid
SMILESCC(C)OC(C)(C(=O)O)c1cn[nH]c1
InChIInChI=1S/C9H14N2O3/c1-6(2)14-9(3,8(12)13)7-4-10-11-5-7/h4-6H,1-3H3,(H,10,11)(H,12,13)
InChIKeyFIHGAKPSFNZDGN-UHFFFAOYSA-N
XLogP1.13
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid?
The IUPAC name of 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid (CID 84668190) is 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid is CC(C)OC(C)(C(=O)O)c1cn[nH]c1.
What is the InChIKey of 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid?
The InChIKey is FIHGAKPSFNZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(2)14-9(3,8(12)13)7-4-10-11-5-7/h4-6H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid?
2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid is sourced from PubChem (CID 84668190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).